N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide

• ChemBase ID: 514878
• Molecular Formular: C21H27NO3S
• Molecular Mass: 373.50898
• Monoisotopic Mass: 373.17116473
• SMILES: N(C(=O)CC)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C21H27NO3S/c1-2-21(23)22(16-19-8-4-11-24-19)15-17-6-3-7-18(14-17)25-12-10-20-9-5-13-26-20/h3,5-7,9,13-14,19H,2,4,8,10-12,15-16H2,1H3
• InChIKey: FANJIAMHGXBGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 4.06
• LOG S: -4.45

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.029006
• LogD (pH = 7.4): 4.029006
• Log P: 4.029006
• Molar Refractivity: 104.5846 cm^3
• Polarizability: 40.59504 Å^3
• Polar Surface Area: 38.77 Å^2